Abstract
Nitrous acid, HONO, has been studied for three geometries by the ab initio LCAO SCF MO method with a basis of accurate gaussian atomic orbitals. The trans geometry is correctly predicted to be most stable, lying about 2 kcal/mole lower than the cis form, and 9 kcal/mole lower than the 90° form (experimental estimates being 0.4 and 11.6 kcal/mole, respectively). Population analysis, dipole moment components, and properties related to nuclear-nuclear and nuclear-electron potentials all show a partial breaking of the hydroxyl oxygen-nitrogen bond at 90° compared to cis and trans, as well as the effects of electronic rearrangement for nuclear screening in the high nuclear repulsion cis form. The cis to 90° barrier is dominated by the attractive components of the total energy, while the trans to 90° one is dominated by repulsive components, in agreement with our analysis and an earlier prediction by Allen.
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Schwartz, M. E., Hayes, E. F., Rothenberg, S.: J. chem. Physics 52, 2011 (1970).
McGraw, G. E., Bernitt, D. L., Hisatsune, I. C.: J. chem. Physics 45, 1392 (1966).
Allen, L. C.: Chem. Physics Letters 2, 597 (1968).
Rothenberg, S., Kollmann, P., Schwartz, M. E., Hayes, E. F., Allen, L. C.: Int. J. of quant. Chem. S 3, 715 (1970).
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Schwartz, M.E., Hayes, E.F. & Rothenberg, S. Theoretical study of the barriers to internal rotation in nitrous acid. Theoret. Chim. Acta 19, 98–101 (1970). https://doi.org/10.1007/BF00527382
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DOI: https://doi.org/10.1007/BF00527382